Crystal structure of kpc-2 complexed with relebactam (16 hour soak)

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).

Ligands and binding sites

• MK7 · (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy) amino]piperidine-2-carboxamide · ligand · chains A
• JJT · (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl) piperidine-1-carboxylic acid · ligand · chains A
• SO4 · Sulfate ion · ion · 3 copies · chains A
• GOL · Glycerol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 2 covalent, 1 disulfide (covalent ligand, disulfide).

Compared structures

• 6QW9 · Crystal structure of KPC-2 complexed with relebactam (16 hour soak) · the same entry in another collection · chain A against A, TM-score 1.00
• Q9F663 · AlphaFold monomer V2.0 prediction for carbapenem-hydrolyzing beta- lactamase kpc (Q9F663) · a predicted model of the same protein · chain A against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q9F663
• Elsewhere: RCSB PDB 6QW9 · PDBe 6QW9 · UniProt Q9F663